Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes

	Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes
	Wang, Wei-Qi 1; Zeng, Zhenhua 1; Li, Wei-Xue 1,4; Calle-Vallejo, Federico 3; Su, Hai-Yan 1; Sun, Keju 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2016-12-15
卷号	7 期号:24 页码:5302-5306
英文摘要	Adsorption energy scaling relations are widely used for the design of catalytic materials. To date, only linear scaling relations are known in which the slopes are positive. Considering the adsorption energies of F, O, N, C, and B on transition metals, we show here that scaling relations with negative slopes also exist between certain adsorbates. The origin of such unconventional scaling relations is analyzed in terms of common descriptors such as d-band center, work function, number of outer electrons, electronic charge on the adsorbates, integrated crystal orbital overlap populations, and crystal orbital Hamilton populations. Conventional scaling relations are formed between adsorbates such as F, O, N, and C, which create ionic-like bonds with surfaces. Conversely, anomalous scaling relations are established between those and covalently bound adsorbates such as B. This widens the theory of adsorption energy scaling relations and opens new avenues in physical chemistry and catalysis, for instance, in direct borohydride fuel cells.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
关键词[WOS]	HETEROGENEOUS CATALYSIS ; COORDINATION NUMBERS ; SOLID CATALYSTS ; TRANSITION ; PLATINUM ; SURFACES ; DISSOCIATION ; DESCRIPTOR ; OXIDES ; BOND
收录类别	SCI
语种	英语
WOS记录号	WOS:000390087000054
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/151828]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Yanshan Univ, Coll Environm & Chem Engn, Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China 3.Leiden Univ, Leiden Inst Chem, Einsteinweg 55, NL-2333 CC Leiden, Netherlands 4.Univ Sci & Technol China, Coll Chem & Mat Sci, Hefei Natl Lab Phys Sci Microscale, iChEM,CAS Ctr Excellence Nanosci, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Wang, Wei-Qi,Zeng, Zhenhua,Li, Wei-Xue,et al. Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2016,7(24):5302-5306.
APA	Wang, Wei-Qi,Zeng, Zhenhua,Li, Wei-Xue,Calle-Vallejo, Federico,Su, Hai-Yan,&Sun, Keju.(2016).Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,7(24),5302-5306.
MLA	Wang, Wei-Qi,et al."Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7.24(2016):5302-5306.